methyl 3-(cyclobutylmethoxy)-5-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]carbamoyl}benzoate

• ChemBase编号: 520362
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(C(=O)OC)cc(c1)OCC1CCC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C17H21N5O4/c1-10(15-19-21-22-20-15)18-16(23)12-6-13(17(24)25-2)8-14(7-12)26-9-11-4-3-5-11/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,23)(H,19,20,21,22)
• InChIKey: CMIMOOAPCGTSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[1-(1H-tetrazol-5-yl)ethyl]amino}carbonyl)benzoate

理论计算性质

Provided by Chembridge

• LOG S: -3.14
• 极化表面积: 119.09 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 2
• Log P: 1.54

JChem

• 摩尔折射率: 95.7587 cm^3
• 极化性: 35.1841 Å^3
• 极化表面积: 119.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 4.046057
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.50101423
• LogD (pH = 7.4): 0.13656409
• Log P: 1.7407074